2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride

C10H14ClN3O2S — CID 54212272

IUPAC2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride
SMILESCCCCNC(=O)Nc1nc(C)c(C(=O)Cl)s1
InChIInChI=1S/C10H14ClN3O2S/c1-3-4-5-12-9(16)14-10-13-6(2)7(17-10)8(11)15/h3-5H2,1-2H3,(H2,12,13,14,16)
InChIKeyPWTDYXIGTRYESR-UHFFFAOYSA-N
MW275.76 g/mol
LogP2.75
Rot. Bonds5

About 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride

2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride (PubChem CID 54212272) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride.

Molecular Properties

Compound Name2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride
PubChem CID54212272
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Name2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride
SMILESCCCCNC(=O)Nc1nc(C)c(C(=O)Cl)s1
InChIInChI=1S/C10H14ClN3O2S/c1-3-4-5-12-9(16)14-10-13-6(2)7(17-10)8(11)15/h3-5H2,1-2H3,(H2,12,13,14,16)
InChIKeyPWTDYXIGTRYESR-UHFFFAOYSA-N
XLogP2.75
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 58719651
2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-pentyl-1,3-thiazole-5-carboxamide
CID 16897605
2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide
CID 87864761
1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526
2-(hexylcarbamoylamino)-4-(2,3,4-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 18442027
4-methyl-2-[(4-methylphenyl)carbamoylamino]-N-propyl-1,3-thiazole-5-carboxamide
CID 16897288
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-oxobutyl)urea
CID 108895174
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
2-(hexanoylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 58719647
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride?
The IUPAC name of 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride (CID 54212272) is 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride.
What is the SMILES notation for 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride?
The canonical SMILES for 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride is CCCCNC(=O)Nc1nc(C)c(C(=O)Cl)s1.
What is the InChIKey of 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride?
The InChIKey is PWTDYXIGTRYESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c1-3-4-5-12-9(16)14-10-13-6(2)7(17-10)8(11)15/h3-5H2,1-2H3,(H2,12,13,14,16).
What are the key properties of 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride?
2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride has a molecular weight of 275.76 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride is sourced from PubChem (CID 54212272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).